ChemSpider 2D Image | AH0585000 | C19H15NO8

AH0585000

  • Molecular FormulaC19H15NO8
  • Average mass385.324 Da
  • Monoisotopic mass385.079773 Da
  • ChemSpider ID58641

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2'-{[(3,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)methyl]imino}diacetic acid [ACD/IUPAC Name]
2,2'-{[(3,4-Dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)methyl]imino}diessigsäure [German] [ACD/IUPAC Name]
2,2'-{[(3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]imino}diacetic acid
2-[(CARBOXYMETHYL)[(3,4-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACEN-2-YL)METHYL]AMINO]ACETIC ACID
223-544-2 [EINECS]
3,4-Dihydroxyanthraquinon-2-yl-methylimino-diacetic acid
3952-78-1 [RN]
Acide 2,2'-{[(3,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthracényl)méthyl]imino}diacétique [French] [ACD/IUPAC Name]
AH0585000
Alizarin complexone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05590_FLUKA [DBID]
A3882_SIGMA [DBID]
AIDS001388 [DBID]
AIDS-001388 [DBID]
BRN 2190028 [DBID]
NSC 293056 [DBID]
NSC293056 [DBID]
TX8W05MTS6 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 687.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.4±31.5 °C
Index of Refraction: 1.720
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 95.8±3.0 dyne/cm
Molar Volume: 234.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-019  (Modified Grain method)
    Subcooled liquid VP: 2.52E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.7
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -22.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.0767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2914
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9201
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.36E-013 Pa (2.52E-015 mm Hg)
  Log Koa (Koawin est  ): 22.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+006 
       Octanol/air (Koa) model:  7.43E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6905 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1056
      Log Koc:  3.024 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+021  hours   (9.174E+019 days)
    Half-Life from Model Lake : 2.402E+022  hours   (1.001E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22e-008       2.3          1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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